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Information card for entry 2020739
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| Coordinates | 2020739.cif |
|---|---|
| Structure factors | 2020739.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(4-cyanopyridine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)iron(II) 4-cyanopyridine disolvate |
|---|---|
| Formula | C26 H20 Fe N10 O2 S2 |
| Calculated formula | C26 H20 Fe N10 O2 S2 |
| SMILES | [OH2][Fe](N=C=S)(N=C=S)([OH2])([n]1ccc(cc1)C#N)[n]1ccc(cc1)C#N.c1nccc(c1)C#N.c1cc(ccn1)C#N |
| Title of publication | Crystal structure of diaquabis(4-cyanopyridine-κN)bis(thiocyanato-κN)iron(II) 4-cyanopyridine disolvate |
| Authors of publication | Jochim, Aleksej; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 463 |
| a | 8.5376 ± 0.0004 Å |
| b | 15.22 ± 0.001 Å |
| c | 12.1214 ± 0.0006 Å |
| α | 90° |
| β | 96.195 ± 0.006° |
| γ | 90° |
| Cell volume | 1565.88 ± 0.15 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194089 (current) | 2017-03-08 | cif/ hkl/ Adding structures of 2020739 via cif-deposit CGI script. |
2020739.cif 2020739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.